ethyl 2-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1,3-oxazole-4-carboxylate

• ChemBase编号: 580222
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: n1c(coc1N(Cc1nc(no1)c1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O4/c1-3-22-15(21)12-10-23-16(17-12)20(2)9-13-18-14(19-24-13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
• InChIKey: OIEVYWJBDCFGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7239325
• LogD (pH = 7.4): 3.7239325
• Log P: 3.3239324
• 摩尔折射率: 97.038 cm^3
• 极化性: 32.449127 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.87
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7